A density functional theory study of Raman modes of cadmium hexathiohypodiphosphate (CdPS3)

被引：1
作者：
Shakoor, Abdul [1 ]
Hussain, Fayyaz [1 ]
Hassan, Najmul [2 ]
Majid, Abdul [3 ]
Bhatti, Muhammad Tariq [1 ]
Siddique, Hassan [1 ]
机构：
[1] Bahauddin Zakariya Univ Multan, Dept Phys, Multan, Pakistan
[2] Univ Hazara, Dept Phys, Khyber Pukhtoon Khah, Pakistan
[3] Univ Gujrat Punjab, Dept Phys, Gujrat, Pakistan
来源：
MATERIALS SCIENCE-POLAND | 2015年 / 33卷 / 02期
关键词：
CdPS3; vibrational modes; Raman; density functional theory (DFT);
D O I：
10.1515/msp-2015-0041
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Raman scattering investigations based on density functional theory (DFT) calculations were performed to explore the vibrational modes of a cadmium hexathiohypodiphosphate CdPS3 single crystal. The calculations were performed to obtain the Raman spectra for the cadmium hexathiohypodiphosphate atoms to study the size dependence. Several vibrational modes indicating stretching and bending features related to Cd, S and P atoms were observed. Modifications of the frequency and intensity of different Raman modes with an increase in the number of atoms in CdPS3 were discussed in detail. Hydrogen atoms were added in order to make the closed shell configuration and saturate the CdPS3 as per the requisite for calculating the Raman spectra. This produced some additional modes of vibration related to hydrogen atoms. Band gap and formation energy were also calculated. The results generated are found to be in close agreement with the experimental values.
引用
收藏
页码：286 / 291
页数：6
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